NCID-ZINC06041849

MMsINC code: MMs02520008

• Type: Neutral
• Formula: C₂₆H₂₉ClN₃O₈P
• SMILES: ClCCCCN(P(OCC1=CC(=O)c2c(cccc2)C1=O)(OCC1OC(N2C=C(C)C(=O)NC2=O)C=C1)=O)C
• InChI: InChI=1/C26H29ClN3O8P/c1-17-14-30(26(34)28-25(17)33)23-10-9-19(38-23)16-37-39(35,29(2)12-6-5-11-27)36-15-18-13-22(31)20-7-3-4-8-21(20)24(18)32/h3-4,7-10,13-14,19,23H,5-6,11-12,15-16H2,1-2H3,(H,28,33,34)/t19-,23-,39+/m0/s1

Potential Energy
Epot(MMFF94)=15.3859 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.958 g/mol
• logS: -5.03298
• SlogP: 2.7506
• Reactive groups: 1

Topological Properties

• Globularity: 0.0795608
• Sterimol/B1: 2.14395
• Sterimol/B2: 2.75361
• Sterimol/B3: 6.67649
• Sterimol/B4: 14.6107
• Sterimol/L: 21.0635

Surface and Volume Properties

• Accessible surface: 883.451
• Positive charged surface: 505.448
• Negative charged surface: 378.004
• Volume: 504.5
• Hydrophobic surface: 553.373
• Hydrophilic surface: 330.078

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0